3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile

C17H22BrN3 — CID 82697658

IUPAC3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC(CN3CCCC3)CC2)c(Br)c1
InChIInChI=1S/C17H22BrN3/c18-16-11-15(12-19)3-4-17(16)21-9-5-14(6-10-21)13-20-7-1-2-8-20/h3-4,11,14H,1-2,5-10,13H2
InChIKeyXNYPJTBNGRJKED-UHFFFAOYSA-N
MW348.29 g/mol
LogP3.63
Rot. Bonds3

About 3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile

3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile (PubChem CID 82697658) has the molecular formula C17H22BrN3 and a molecular weight of 348.29 g/mol. Its IUPAC name is 3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile
PubChem CID82697658
Molecular FormulaC17H22BrN3
Molecular Weight348.29 g/mol
Exact Mass347.10
IUPAC Name3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC(CN3CCCC3)CC2)c(Br)c1
InChIInChI=1S/C17H22BrN3/c18-16-11-15(12-19)3-4-17(16)21-9-5-14(6-10-21)13-20-7-1-2-8-20/h3-4,11,14H,1-2,5-10,13H2
InChIKeyXNYPJTBNGRJKED-UHFFFAOYSA-N
XLogP3.63
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(aminomethyl)piperidin-1-yl]-3-bromobenzonitrile
CID 79018753
4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 133317776
4-(azepan-1-yl)-3-bromobenzonitrile
CID 79018836
4-(azocan-1-yl)-3-bromobenzonitrile
CID 79018837
3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline
CID 62995649
3-bromo-4-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 66632299
3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile
CID 102816312
3-bromo-4-(3-hydroxypiperidin-1-yl)benzonitrile
CID 79018528
5-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]benzonitrile
CID 112694683
3-[1-(2-bromo-4-cyanophenyl)piperidin-4-yl]oxypropanoic acid
CID 82785719
3-bromo-4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile
CID 82810544
4-bromo-5-fluoro-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline
CID 116735900

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile?
The IUPAC name of 3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile (CID 82697658) is 3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile is N#Cc1ccc(N2CCC(CN3CCCC3)CC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile?
The InChIKey is XNYPJTBNGRJKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3/c18-16-11-15(12-19)3-4-17(16)21-9-5-14(6-10-21)13-20-7-1-2-8-20/h3-4,11,14H,1-2,5-10,13H2.
What are the key properties of 3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile?
3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile has a molecular weight of 348.29 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 82697658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).